2-methylpropyl 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate

C26H31ClFN7O3 — CID 168679362

About 2-methylpropyl 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate

2-methylpropyl 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate (PubChem CID 168679362) has the molecular formula C26H31ClFN7O3 and a molecular weight of 544.03 g/mol. Its IUPAC name is 2-methylpropyl 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate
• PubChem CID: 168679362
• Molecular Formula: C26H31ClFN7O3
• Molecular Weight: 544.03 g/mol
• Exact Mass: 543.22
• IUPAC Name: 2-methylpropyl 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate
• SMILES: Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)OCC(C)C)nn3)ccc2N2CCN(C)CC2)c1Cl
• InChI: InChI=1S/C26H31ClFN7O3/c1-15(2)14-38-26(37)21-13-35(32-31-21)17-5-6-22(34-9-7-33(4)8-10-34)20(11-17)30-25(36)18-12-19(29)24(28)16(3)23(18)27/h5-6,11-13,15H,7-10,14,29H2,1-4H3,(H,30,36)
• InChIKey: KNEDNWWENFKPAP-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 118.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.03
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate?

The IUPAC name of 2-methylpropyl 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate (CID 168679362) is 2-methylpropyl 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate.

What is the SMILES notation for 2-methylpropyl 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate?

The canonical SMILES for 2-methylpropyl 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate is Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)OCC(C)C)nn3)ccc2N2CCN(C)CC2)c1Cl.

What is the InChIKey of 2-methylpropyl 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate?

The InChIKey is KNEDNWWENFKPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN7O3/c1-15(2)14-38-26(37)21-13-35(32-31-21)17-5-6-22(34-9-7-33(4)8-10-34)20(11-17)30-25(36)18-12-19(29)24(28)16(3)23(18)27/h5-6,11-13,15H,7-10,14,29H2,1-4H3,(H,30,36).

What are the key properties of 2-methylpropyl 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate?

2-methylpropyl 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate has a molecular weight of 544.03 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 1-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate is sourced from PubChem (CID 168679362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).